BaHfMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026532 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaHfMg14

MP-ID

mp-1026532

Elements

Sites

Density

2.7442

g/cm³

Volume

397.00

Å³

Cell a

6.6508

Cell b

6.6508

Cell c

10.3637

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.53	10.3637	4.2	(0,0,0,1)
15.38	5.7598	69.0	(1,0,-1,0)
17.11	5.1818	19.3	(0,0,0,2)
17.62	5.0345	3.4	(1,0,-1,1)
23.09	3.8523	58.9	(1,0,-1,2)
26.81	3.3254	6.6	(2,-1,-1,0)
26.81	3.3254	13.2	(1,1,-2,0)
31.05	2.8799	22.3	(2,0,-2,0)
31.05	2.8799	11.2	(0,2,-2,0)
31.98	2.7987	25.0	(2,-1,-1,2)
34.62	2.5909	22.4	(0,0,0,4)
35.67	2.5173	100.0	(2,0,-2,2)
38.08	2.3629	15.0	(1,0,-1,4)
40.79	2.2121	1.1	(2,0,-2,3)
41.48	2.1770	13.3	(3,-1,-2,0)
44.32	2.0438	10.6	(2,-1,-1,4)
45.18	2.0071	18.3	(3,-1,-2,2)
47.19	1.9261	13.9	(2,0,-2,4)
47.19	1.9261	6.9	(0,2,-2,4)
47.35	1.9199	2.8	(3,0,-3,0)
47.35	1.9199	1.4	(0,3,-3,0)
50.71	1.8003	4.7	(3,0,-3,2)
50.71	1.8003	2.3	(0,3,-3,2)
53.02	1.7273	1.2	(0,0,0,6)

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Energy Properties

Formation Energy/atom

0.14497

eV/atom

Energy/atom

-2.02395

eV/atom

Energy above Hull

0.1626

eV/atom

Uncorrected Energy

-2.0240

eV/atom

Volume/atom

24.81

Å³

c/a Ratio

1.5583

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.7257

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1015

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.714

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026532

Reference Citation

The crystal structure and related material properties of BaHfMg14 were obtained from the Materials Project database (MP-ID: mp-1026532, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BaHfMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65081240
_cell_length_b   6.65081182
_cell_length_c   10.36365209
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfMg14
_chemical_formula_sum   'Ba1 Hf1 Mg14'
_cell_volume   397.00209788
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.16666700  0.33333300  0.12500000  1.0
  Hf  Hf1  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg2  1  0.18095271  0.84047585  0.12500000  1.0
  Mg  Mg3  1  0.16535866  0.83267883  0.62500000  1.0
  Mg  Mg4  1  0.65952415  0.31904729  0.12500000  1.0
  Mg  Mg5  1  0.66732117  0.33464134  0.62500000  1.0
  Mg  Mg6  1  0.65952415  0.84047585  0.12500000  1.0
  Mg  Mg7  1  0.66732117  0.83267883  0.62500000  1.0
  Mg  Mg8  1  0.33731303  0.16268697  0.39104857  1.0
  Mg  Mg9  1  0.33731303  0.16268697  0.85895143  1.0
  Mg  Mg10  1  0.33731303  0.67462705  0.39104857  1.0
  Mg  Mg11  1  0.33731303  0.67462705  0.85895143  1.0
  Mg  Mg12  1  0.82537295  0.16268697  0.39104857  1.0
  Mg  Mg13  1  0.82537295  0.16268697  0.85895143  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37106662  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87893338  1.0

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